[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C29H27ClN4O2S — CID 163245926

About [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 163245926) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
• PubChem CID: 163245926
• Molecular Formula: C29H27ClN4O2S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.15
• IUPAC Name: [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
• SMILES: Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N3CC(O)CCc4ccccc43)c2)n1
• InChI: InChI=1S/C29H27ClN4O2S/c1-18-7-5-8-19(2)27(18)24-16-26(30)32-29(31-24)33-37-23-11-6-10-21(15-23)28(36)34-17-22(35)14-13-20-9-3-4-12-25(20)34/h3-12,15-16,22,35H,13-14,17H2,1-2H3,(H,31,32,33)
• InChIKey: ZBPJJWNLAAWRQX-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?

The IUPAC name of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 163245926) is [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

What is the SMILES notation for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?

The canonical SMILES for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N3CC(O)CCc4ccccc43)c2)n1.

What is the InChIKey of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?

The InChIKey is ZBPJJWNLAAWRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2S/c1-18-7-5-8-19(2)27(18)24-16-26(30)32-29(31-24)33-37-23-11-6-10-21(15-23)28(36)34-17-22(35)14-13-20-9-3-4-12-25(20)34/h3-12,15-16,22,35H,13-14,17H2,1-2H3,(H,31,32,33).

What are the key properties of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?

[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 531.08 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-(3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 163245926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).